Secondary Metabolite Profiling, Antioxidant, Antidiabetic and Neuroprotective Activity of Cestrum nocturnum (Night Scented-Jasmine): Use of In Vitro and In Silico Approach in Determining the Potential Bioactive Compound

This study aims to describe the therapeutic potential of leaf extracts against diabetes and neurological disorders via the targeting of α-amylase and acetylcholinesterase (AChE) activities, followed by computational molecular docking studies to establish a strong rationale behind the α-amylase and AChE inhibitory potential of leaves-derived secondary metabolites. In our study, the antioxidant activity of the sequentially extracted leaves extract was also investigated, in which the methanolic fraction exhibited the strongest antioxidant potential against DPPH (IC 39.12 ± 0.53 µg/mL) and ABTS (IC 20.94 ± 0.82 µg/mL) radicals. This extract strongly inhibited the α-amylase (IC 188.77 ± 1.67 µg/mL) and AChE (IC 239.44 ± 0.93 µg/mL) in a non-competitive and competitive manner, respectively. Furthermore, in silico analysis of compounds identified in the methanolic extract of the leaves of using GC-MS revealed high-affinity binding of these compounds with the catalytic sites of α-amylase and AChE, with binding energy ranging from -3.10 to -6.23 kcal/mol and from -3.32 to -8.76 kcal/mol, respectively. Conclusively, the antioxidant, antidiabetic, and anti-Alzheimer activity of this extract might be driven by the synergistic effect of these bioactive phytoconstituents.